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PUBCHEM-ZINC03733667

 MMsINC code: MMs03062434
Type: Ionized
Formula: C11H15IN+
SMILES:   Ic1ccccc1C1[NH2+]CCC1C
InChI:   InChI=1/C11H14IN/c1-8-6-7-13-11(8)9-4-2-3-5-10(9)12/h2-5,8,11,13H,6-7H2,1H3/p+1/t8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.152 g/mol  logS: -2.84666  SlogP: 2.031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273964  Sterimol/B1: 2.13123  Sterimol/B2: 2.92167  Sterimol/B3: 5.48013
  Sterimol/B4: 5.8177  Sterimol/L: 10.8909 
 
 Surface and Volume Properties
  Accessible surface: 407.612  Positive charged surface: 242.837  Negative charged surface: 164.775  Volume: 217.125
  Hydrophobic surface: 345.505  Hydrophilic surface: 62.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03062433
PUBCHEM-ZINC03733667